Commit f6ae6139 authored by Jacob Durrant's avatar Jacob Durrant

Added version number.

parent 4469d1fc
Dimorphite-DL 1.0
=================
Dimorphite-DL 1.0.0
===================
What is it?
-----------
......
......@@ -98,9 +98,10 @@ def get_args():
:return: A parser object.
"""
parser = MyParser(description="Creates models of appropriately protonated " +
"small moleucles. Apache 2.0 License. " +
"Copyright 2018 Jacob D. Durrant")
parser = MyParser(description="Dimorphite 1.0.0: Creates models of " +
"appropriately protonated small moleucles. " +
"Apache 2.0 License. Copyright 2018 Jacob D. " +
"Durrant.")
parser.add_argument('--min_ph', metavar='MIN', type=float, default=6.4,
help='minimum pH to consider (default: 6.4)')
parser.add_argument('--max_ph', metavar='MAX', type=float, default=8.4,
......@@ -390,7 +391,6 @@ def define_protonation_state(mean, std, min_ph, max_ph):
:param float std: The precision (stdev).
:param float min_ph: The min pH of the range.
:param float max_ph: The max pH of the range.
:raises Exception: HORRIBLE NONSENSE HAS OCCURED.
:return: A string describing the protonation state.
"""
......@@ -399,21 +399,13 @@ def define_protonation_state(mean, std, min_ph, max_ph):
# This needs to be reassigned, and 'ERROR' should never make it past the
# next set of checks.
protonation_state = 'ERROR'
if min_pka <= max_ph and min_ph <= max_pka:
protonation_state = 'BOTH'
elif mean > max_ph:
protonation_state = 'PROTONATED'
elif mean < min_ph:
else:
protonation_state = 'DEPROTONATED'
# We are error handling here
if protonation_state == 'ERROR':
msg = "HORRIBLE NONSENSE HAS OCCURED."
print(msg)
raise Exception(msg)
return protonation_state
......
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